PUBCHEM-ZINC00489911

MMsINC code: MMs02692256

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₂S
• SMILES: S=C(NCC)N1C(c2nc[nH]c2CC1C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C17H20N4O2S/c1-3-18-17(24)21-13(16(22)23)8-12-14(20-9-19-12)15(21)11-6-4-10(2)5-7-11/h4-7,9,13,15H,3,8H2,1-2H3,(H,18,24)(H,19,20)(H,22,23)/t13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=216.429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.439 g/mol
• logS: -4.37862
• SlogP: 2.10869
• Reactive groups: 0

Topological Properties

• Globularity: 0.127136
• Sterimol/B1: 3.44042
• Sterimol/B2: 3.82107
• Sterimol/B3: 3.875
• Sterimol/B4: 8.28495
• Sterimol/L: 12.7853

Surface and Volume Properties

• Accessible surface: 526.51
• Positive charged surface: 374.347
• Negative charged surface: 152.163
• Volume: 312.75
• Hydrophobic surface: 364.437
• Hydrophilic surface: 162.073

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1